REMARK  Name = BDB022331
REMARK                            x       y       z     vdW  Elec       q    Type
REMARK                         _______ _______ _______ _____ _____    ______ ____
ROOT
ATOM      1  C   LIG    1       -2.133  -0.634   1.037  0.00  0.00    +0.042 A 
ATOM      2  C   LIG    1       -1.283  -1.861   1.036  0.00  0.00    +0.021 A 
ATOM      3  C   LIG    1       -1.536  -2.898   1.956  0.00  0.00    +0.054 A 
ATOM      4  C   LIG    1       -0.718  -4.039   1.943  0.00  0.00    +0.028 A 
ATOM      5  C   LIG    1        0.316  -4.173   1.014  0.00  0.00    +0.025 A 
ATOM      6  C   LIG    1        0.576  -3.172   0.077  0.00  0.00    +0.033 A 
ATOM      7  N   LIG    1       -2.640  -2.795   2.853  0.00  0.00    -0.311 N 
ATOM      8  C   LIG    1       -2.919  -3.862   3.801  0.00  0.00    +0.152 C 
ATOM      9  C   LIG    1       -3.511  -1.724   2.803  0.00  0.00    +0.253 A 
ATOM     10  O   LIG    1       -4.515  -1.605   3.505  0.00  0.00    -0.268 OA
ATOM     11  C   LIG    1       -0.243  -2.037   0.094  0.00  0.00    +0.035 A 
ATOM     12  C   LIG    1       -3.192  -0.636   1.857  0.00  0.00    +0.093 A 
ENDROOT
BRANCH   1  13
ATOM     13  N   LIG    1       -1.750   0.412   0.201  0.00  0.00    -0.336 N 
ATOM     14  H   LIG    1       -0.733   0.472   0.105  0.00  0.00    +0.147 HD
BRANCH  13  15
ATOM     15  C   LIG    1       -2.397   1.700  -0.112  0.00  0.00    +0.050 C 
ATOM     16  C   LIG    1       -3.787   1.450  -0.725  0.00  0.00    +0.033 C 
ATOM     17  C   LIG    1       -1.532   2.377  -1.198  0.00  0.00    +0.033 C 
BRANCH  15  18
ATOM     18  C   LIG    1       -2.512   2.649   1.115  0.00  0.00    +0.184 C 
BRANCH  18  20
ATOM     19  C   LIG    1       -0.635   2.276   2.540  0.00  0.00    +0.194 C 
ATOM     20  O   LIG    1       -1.266   3.151   1.615  0.00  0.00    -0.381 OA
ENDBRANCH  18  20
ENDBRANCH  15  18
ENDBRANCH  13  15
ENDBRANCH   1  13
BRANCH   6  21
ATOM     21  N   LIG    1        1.565  -3.394  -0.900  0.00  0.00    -0.298 N 
ATOM     22  H   LIG    1        2.118  -4.227  -0.731  0.00  0.00    +0.154 HD
BRANCH  21  23
ATOM     23  C   LIG    1        2.293  -2.469  -1.690  0.00  0.00    +0.147 A 
ATOM     24  C   LIG    1        3.012  -2.944  -2.783  0.00  0.00    +0.099 A 
ATOM     25 CL   LIG    1        3.109  -4.611  -3.196  0.00  0.00    -0.078 Cl
ATOM     26  C   LIG    1        3.671  -2.004  -3.540  0.00  0.00    +0.138 A 
ATOM     27  N   LIG    1        3.660  -0.684  -3.269  0.00  0.00    -0.217 NA
ATOM     28  C   LIG    1        2.953  -0.294  -2.185  0.00  0.00    +0.253 A 
ATOM     29  N   LIG    1        2.262  -1.152  -1.398  0.00  0.00    -0.194 NA
BRANCH  28  30
ATOM     30  N   LIG    1        2.956   1.108  -1.828  0.00  0.00    -0.202 N 
ATOM     31  C   LIG    1        3.568   2.169  -2.494  0.00  0.00    +0.045 A 
ATOM     32  C   LIG    1        4.310   2.052  -3.775  0.00  0.00    +0.066 C 
ATOM     33  C   LIG    1        3.345   3.292  -1.725  0.00  0.00    +0.048 A 
ATOM     34  C   LIG    1        2.590   2.852  -0.625  0.00  0.00    +0.061 A 
ATOM     35  C   LIG    1        2.099   3.664   0.514  0.00  0.00    +0.067 C 
ATOM     36  N   LIG    1        2.321   1.546  -0.695  0.00  0.00    -0.169 NA
ENDBRANCH  28  30
ENDBRANCH  21  23
ENDBRANCH   6  21
TORSDOF 7